Combined Use of 2-D NMR Correlation Experiments, GIAO DFT 13C Chemical Shifts and 1-D NOESY Methods in Regioisomeric and Conformational Structure Determination of Cyclophanes in Solution |
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Authors: | Shamil Latypov Nataly Epifanova Elena Popova Sergey Vasilevsky Svetlana Solovieva Igor Antipin Alexander Konovalov |
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Institution: | 1. A.E. Arbuzov Institute of Organic and Physical Chemistry, Arbuzov Str. 8, 420088, Kazan, Russia 3. Institute of Chemical Kinetics and Combustion, 630090, Novosibirsk, Russia 2. Department of Organic Chemistry, Kazan (Volga region) Federal University, Kremlevskaya Str. 18, 420008, Kazan, Russia
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Abstract: | The combined application of two-dimensional nuclear magnetic resonance (2-D NMR) correlation experiments and gauge-including atomic orbital (GIAO) 13C NMR chemical shift calculations allowed reliable and simple determination of regioisomeric structure of heterocyclic substituents on the calix4]arene lower rim. Moreover, the 1-D double pulsed field gradient nuclear Overhauser effect technique allows quick and efficient measurement of small nuclear Overhauser effects and, in doing so, establishes a 3-D structure of calix4]arene simply and unequivocally. In general, these methods may find application in the regio- and stereoisomeric structure determination of complicated macrocyclic compounds. |
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